3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid

C11H19F3N2O4 — CID 63833536

IUPAC3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid
SMILESCCN(C(=O)NCCOCC(F)(F)F)C(C)CC(=O)O
InChIInChI=1S/C11H19F3N2O4/c1-3-16(8(2)6-9(17)18)10(19)15-4-5-20-7-11(12,13)14/h8H,3-7H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyHBGOVQLBXBULKB-UHFFFAOYSA-N
MW300.28 g/mol
LogP1.46
Rot. Bonds8

About 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid

3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid (PubChem CID 63833536) has the molecular formula C11H19F3N2O4 and a molecular weight of 300.28 g/mol. Its IUPAC name is 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid
PubChem CID63833536
Molecular FormulaC11H19F3N2O4
Molecular Weight300.28 g/mol
Exact Mass300.13
IUPAC Name3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid
SMILESCCN(C(=O)NCCOCC(F)(F)F)C(C)CC(=O)O
InChIInChI=1S/C11H19F3N2O4/c1-3-16(8(2)6-9(17)18)10(19)15-4-5-20-7-11(12,13)14/h8H,3-7H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyHBGOVQLBXBULKB-UHFFFAOYSA-N
XLogP1.46
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid?
The IUPAC name of 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid (CID 63833536) is 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid?
The canonical SMILES for 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid is CCN(C(=O)NCCOCC(F)(F)F)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid?
The InChIKey is HBGOVQLBXBULKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O4/c1-3-16(8(2)6-9(17)18)10(19)15-4-5-20-7-11(12,13)14/h8H,3-7H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid?
3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid has a molecular weight of 300.28 g/mol, XLogP of 1.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid is sourced from PubChem (CID 63833536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).